Materials Data on CaMnO2 by Materials Project

Abstract

CaMnO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with eight equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CaO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ca–O bond distances ranging from 2.32–2.60 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four equivalent MnO6 octahedra, and faces with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Mn–O bond distances ranging from 2.24–2.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ca2+ and three equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ca2+ and three equivalent Mn2+ atoms.